Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density13.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 328.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 197.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 170.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 263.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 131.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 349.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 250.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 263.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 98.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 328.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 204.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 295.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 295.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 150.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 164.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 284.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 263.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 188.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 188.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 188.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 188.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 263.0 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 204.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 361.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 230.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 150.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 164.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 328.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 98.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 150.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 349.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 341.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 263.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 188.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 230.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 164.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 150.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 188.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 361.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 328.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 361.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4187 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2551 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4486 | 0.193 | 4 |
ErHg3 (mp-866102) | 0.0373 | 0.000 | 2 |
MgCd (mp-1038829) | 0.0371 | 0.042 | 2 |
YHg3 (mp-30726) | 0.0146 | 0.000 | 2 |
TbHg3 (mp-867288) | 0.0137 | 0.000 | 2 |
HoHg3 (mp-865259) | 0.0292 | 0.000 | 2 |
Er (mp-99) | 0.1530 | 0.010 | 1 |
Dy (mp-88) | 0.1638 | 0.019 | 1 |
Y (mp-112) | 0.1638 | 0.003 | 1 |
Ho (mp-144) | 0.1529 | 0.014 | 1 |
Tm (mp-143) | 0.1595 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Hg |
Final Energy/Atom-1.6579 eV |
Corrected Energy-13.2633 eV
-13.2633 eV = -13.2633 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)